Information card for entry 7205115

Structure parameters

• Formula: C12 H18 N2 O3 S
• Calculated formula: C12 H18 N2 O3 S
• SMILES: S(=O)(=O)(NC(=O)NCCCC)c1ccc(cc1)C
• Title of publication: Novel form V of tolbutamide and a high Z′ crystal structure of form III
• Authors of publication: Nath, Naba K.; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 47
• a: 11.5613 ± 0.0017 Å
• b: 27.189 ± 0.004 Å
• c: 13.556 ± 0.002 Å
• α: 90°
• β: 102.803 ± 0.002°
• γ: 90°
• Cell volume: 4155.3 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No